2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one

C27H30N4O — CID 142225705

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2c(CNC3CCCCC3)cncc12
InChIInChI=1S/C27H30N4O/c32-25-16-26(30-22-12-6-2-7-13-22)31(23-14-8-3-9-15-23)27-20(17-28-19-24(25)27)18-29-21-10-4-1-5-11-21/h3,6,8-9,12-17,19,21,29-30H,1-2,4-5,7,10-11,18H2
InChIKeyJASBGYAZILHFQN-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.45
Rot. Bonds6

About 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one

2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one (PubChem CID 142225705) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one
PubChem CID142225705
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2c(CNC3CCCCC3)cncc12
InChIInChI=1S/C27H30N4O/c32-25-16-26(30-22-12-6-2-7-13-22)31(23-14-8-3-9-15-23)27-20(17-28-19-24(25)27)18-29-21-10-4-1-5-11-21/h3,6,8-9,12-17,19,21,29-30H,1-2,4-5,7,10-11,18H2
InChIKeyJASBGYAZILHFQN-UHFFFAOYSA-N
XLogP5.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one (CID 142225705) is 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one is O=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2c(CNC3CCCCC3)cncc12.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one?
The InChIKey is JASBGYAZILHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c32-25-16-26(30-22-12-6-2-7-13-22)31(23-14-8-3-9-15-23)27-20(17-28-19-24(25)27)18-29-21-10-4-1-5-11-21/h3,6,8-9,12-17,19,21,29-30H,1-2,4-5,7,10-11,18H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one?
2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one has a molecular weight of 426.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142225705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).